Inorganic Solid Phases

K0.50Na5.78(Ca0.51Sr0.05Ba0.01Pb0.01)(Mn9.70Fe3.72Li0.31Mg0.06Zn0.01)(Al0.91Fe3+0.09Ti0.01)([OH]1.97F0.03)[(P12.02Si0.01)O47(OH)0.21] (H0.7K0.5Na5.8Ca0.5Mg0.1Mn9.7Fe3.8Al0.9[PO4]12[OH]2) Crystal Structure

General Information

  • Phase Label(s): H0.7K0.5Na5.8Ca0.5Mg0.1Mn9.7Fe3.8Al0.9[PO4]12[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): arrojadite-(NaFe)/dickinsonite-(KMnNa)
  • Pearson Symbol: mS348
  • Space Group: 9
  • Phase Prototype: H0.7K0.5Na5.8Ca0.5Mg0.1Mn9.7Fe3.8Al0.9[PO4]12[OH]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 862 variables; 8898 reflections, R = 0.0409
  • Sample Detail(s): arrojadite sample from U.S.A. Connecticut, Branchville, chemical analysis; 39.01 wt.% P2O5, 0.01 wt.% SiO2, 0.02 wt.% TiO2, 2.12 wt.% Al2O3, 0.08 wt.% MgO, 12.52 wt.% FeO, 31.47 wt.% MnO, 0.02 wt.% ZnO, 1.31 wt.% CaO, 0.25 wt.% SrO, 0.04 wt.% BaO, 0.09 wt.% PbO, 8.19 wt.% Na2O, 1.07 wt.% K2O, 0.02 wt.% F, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.7K0.5Na5.8Ca0.5Mg0.1Mn9.7Fe3.8Al0.9[PO4]12[OH]2
  • Alphabetic Formula: Al0.9Ca0.5Fe3.8H0.7K0.5Mg0.1Mn9.7Na5.8[OH]2[PO4]12
  • Published Formula: K0.50Na5.78(Ca0.51Sr0.05Ba0.01Pb0.01)(Mn9.70Fe3.72Li0.31Mg0.06Zn0.01)(Al0.91Fe3+0.09Ti0.01)([OH]1.97F0.03)[(P12.02Si0.01)O47(OH)0.21]
  • Refined Formula: Al0.89Ca1.09Fe12.02H2K0.36Mg1.22Na5.79O50P12Sr0.10
  • Wyckoff Sequence: 9,a87
  • Z Formula Units: 4
  • Density: ρ = 3.49 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1212865

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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